MMsINC Database Search


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MMsINC code: MMs02144510

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(Nc1ccccc1)N1CCN(CC1)c1c2c([nH]cc2)ccc1

InChI:

InChI=1/C19H20N4O/c24-19(21-15-5-2-1-3-6-15)23-13-11-22(12-14-23)18-8-4-7-17-16(18)9-10-20-17/h1-10,20H,11-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.407 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.48269	SlogP: 3.522	Reactive groups: 0

Topological Properties
Globularity: 0.0698371	Sterimol/B1: 3.2505	Sterimol/B2: 4.24235	Sterimol/B3: 4.44557
Sterimol/B4: 4.50678	Sterimol/L: 18.3534

Surface and Volume Properties
Accessible surface: 574.541	Positive charged surface: 370.69	Negative charged surface: 200.397	Volume: 314.125
Hydrophobic surface: 478.803	Hydrophilic surface: 95.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.